Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.851 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2W2O9 + Cu2O + WO3 |
Band Gap1.237 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 231.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 128.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 126.0 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 138.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 321.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 289.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 318.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 325.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 289.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 294.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 86.8 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 109.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 150.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 108.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 160.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 150.8 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 146.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 173.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 289.2 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 303.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 318.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 202.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 173.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 294.0 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 183.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 144.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 201.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 202.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 150.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 289.5 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 109.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 231.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 289.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 289.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 253.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 198.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 146.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 251.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.7 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 256.2 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 198.9 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 276.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 73.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 180.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 108.5 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 146.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 252.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSnF4 (mvc-3242) | 0.5830 | 0.021 | 3 |
TeH5O6 (mp-706625) | 0.5396 | 0.106 | 3 |
U(HO2)2 (mp-626169) | 0.5362 | 0.123 | 3 |
Ba3Y2Br12 (mp-777292) | 0.5922 | 0.067 | 3 |
Te(HO)6 (mp-30981) | 0.5390 | 0.000 | 3 |
ErCu(WO4)2 (mp-505166) | 0.1825 | 0.038 | 4 |
DyCu(WO4)2 (mp-505168) | 0.1534 | 0.035 | 4 |
CuBi(WO4)2 (mp-565192) | 0.0213 | 0.040 | 4 |
NdCu(WO4)2 (mp-504997) | 0.1648 | 0.033 | 4 |
YCu(WO4)2 (mvc-16288) | 0.1594 | 0.030 | 4 |
UO3 (mp-294) | 0.7226 | 0.082 | 2 |
SbO2 (mp-560098) | 0.7151 | 0.001 | 2 |
Ta2O5 (mp-10390) | 0.7221 | 0.014 | 2 |
Nb2O5 (mp-1595) | 0.7366 | 0.008 | 2 |
CoMoH2SeO7 (mp-866972) | 0.7459 | 0.000 | 5 |
Rb2NaCr(CN)6 (mp-17509) | 0.7314 | 0.203 | 5 |
Rb2NaMn(CN)6 (mp-505659) | 0.7365 | 0.171 | 5 |
AlH2PbO2F3 (mp-643387) | 0.5598 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Cu_pv Bi W_pv O |
Final Energy/Atom-6.7819 eV |
Corrected Energy-95.7027 eV
-95.7027 eV = -81.3823 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)